2,3-dihydroxypropyl octadecanoate

C147H294O28 — CID 159321215

IUPAC2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/7C21H42O4/c7*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7*20,22-23H,2-19H2,1H3
InChIKeyLDUDENASLFXFNV-UHFFFAOYSA-N
MW2509.94 g/mol
LogP36.01
Rot. Bonds133

About 2,3-dihydroxypropyl octadecanoate

2,3-dihydroxypropyl octadecanoate (PubChem CID 159321215) has the molecular formula C147H294O28 and a molecular weight of 2509.94 g/mol. Its IUPAC name is 2,3-dihydroxypropyl octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl octadecanoate
PubChem CID159321215
Molecular FormulaC147H294O28
Molecular Weight2509.94 g/mol
Exact Mass2508.16
IUPAC Name2,3-dihydroxypropyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/7C21H42O4/c7*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7*20,22-23H,2-19H2,1H3
InChIKeyLDUDENASLFXFNV-UHFFFAOYSA-N
XLogP36.01
TPSA467.32 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds133
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002509.94
LogP ≤ 536.01
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl tetracosanoate
CID 14542801
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] octadecanoate
CID 87346597

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl octadecanoate?
The IUPAC name of 2,3-dihydroxypropyl octadecanoate (CID 159321215) is 2,3-dihydroxypropyl octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropyl octadecanoate?
The canonical SMILES for 2,3-dihydroxypropyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl octadecanoate?
The InChIKey is LDUDENASLFXFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/7C21H42O4/c7*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h7*20,22-23H,2-19H2,1H3.
What are the key properties of 2,3-dihydroxypropyl octadecanoate?
2,3-dihydroxypropyl octadecanoate has a molecular weight of 2509.94 g/mol, XLogP of 36.01, 133 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl octadecanoate is sourced from PubChem (CID 159321215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).